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BDBM50511808

E3L058508
Internal ID: BDB058508
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058508/BDB058508.sdf
Basic Properties
Compound ID
E3L058508
Internal ID
BDB058508
Molecular formula
C25H30N2O2S
Molecular weight
422.594000
Exact mass
422.202799
XLogP
4.1559
TPSA
64.5200
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
USNAMLXVPDFJAF-UHFFFAOYSA-N
SMILES
OCc1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(CO)cc2)cc1
Aliases
BDBM50511808 (preferred) ((5-(((Piperidin-4-ylmethyl)amino)methyl)thiophene-2,3-diyl)bis(4,1-phenylene))dimethanol (source_name) BDBM50511808 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50511808 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511808 Open - 10.1021/acs.jmedchem.9b02164 PMID: 32314924
PubChem CID155564054 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCc1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(CO)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058508/BDB058508.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058508/BDB058508.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058508/BDB058508.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058508/BDB058508.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058508/BDB058508.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50511808 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b02164
PMID: 32314924 		1